(2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate

C21H24F3N7O4 — CID 76549210

About (2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate

(2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate (PubChem CID 76549210) has the molecular formula C21H24F3N7O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate
• PubChem CID: 76549210
• Molecular Formula: C21H24F3N7O4
• Molecular Weight: 495.46 g/mol
• Exact Mass: 495.18
• IUPAC Name: (2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(N3CCCC3C(=O)OC(=O)C(F)(F)F)n(C)c(=O)c21
• InChI: InChI=1S/C21H24F3N7O4/c1-3-4-9-31-14-15(27-20(31)29-11-7-25-8-12-29)26-19(28(2)16(14)32)30-10-5-6-13(30)17(33)35-18(34)21(22,23)24/h13,25H,5-12H2,1-2H3
• InChIKey: WKQLMNAGCIPSKQ-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 114.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.46
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate (CID 76549210) is (2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate is CC#CCn1c(N2CCNCC2)nc2nc(N3CCCC3C(=O)OC(=O)C(F)(F)F)n(C)c(=O)c21.

What is the InChIKey of (2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate?

The InChIKey is WKQLMNAGCIPSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O4/c1-3-4-9-31-14-15(27-20(31)29-11-7-25-8-12-29)26-19(28(2)16(14)32)30-10-5-6-13(30)17(33)35-18(34)21(22,23)24/h13,25H,5-12H2,1-2H3.

What are the key properties of (2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate?

(2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 495.46 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 76549210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).